ACCESSION: MSBNK-LCSB-LU058506
RECORD_TITLE: Difenoconazole; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 585
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9848
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9843
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Difenoconazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H17Cl2N3O3
CH$EXACT_MASS: 405.0647
CH$SMILES: CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1
CH$IUPAC: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
CH$LINK: CAS
119446-68-3
CH$LINK: CHEBI
81760
CH$LINK: KEGG
C18459
CH$LINK: PUBCHEM
CID:86173
CH$LINK: INCHIKEY
BQYJATMQXGBDHF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77730
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.993 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 406.072
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8321010.625
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0f9i-2900000000-cd2ebc630f6d1977e6f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.38
51.023 C4H3+ 1 51.0229 1.19
53.0022 C3HO+ 2 53.0022 0.59
53.0387 C4H5+ 1 53.0386 2.3
55.0178 C3H3O+ 2 55.0178 -0.86
60.9839 C2H2Cl+ 1 60.984 -0.74
65.0386 C5H5+ 1 65.0386 -0.26
70.04 C2H4N3+ 1 70.04 -0.02
72.0807 C4H10N+ 1 72.0808 -0.46
72.9839 C3H2Cl+ 1 72.984 -0.44
74.0151 C6H2+ 1 74.0151 -0.58
75.0229 C6H3+ 1 75.0229 -0.09
77.0386 C6H5+ 1 77.0386 -0.23
79.0178 C5H3O+ 2 79.0178 -0.1
80.0256 C5H4O+ 2 80.0257 -0.9
84.0557 C3H6N3+ 1 84.0556 0.34
84.9839 C4H2Cl+ 1 84.984 -0.3
86.9997 C4H4Cl+ 1 86.9996 0.55
88.9788 C3H2ClO+ 3 88.9789 -0.28
89.0386 C7H5+ 1 89.0386 -0.11
93.0335 C6H5O+ 3 93.0335 0.15
94.0414 C6H6O+ 2 94.0413 0.82
95.0492 C6H7O+ 3 95.0491 0.42
98.0364 C5H6O2+ 2 98.0362 1.9
98.9997 C5H4Cl+ 1 98.9996 0.55
103.0541 C8H7+ 1 103.0542 -1.26
105.0336 C7H5O+ 3 105.0335 0.8
105.0447 C6H5N2+ 1 105.0447 -0.03
110.9996 C6H4Cl+ 1 110.9996 0.38
111.0441 C6H7O2+ 4 111.0441 0.15
113.0151 C6H6Cl+ 2 113.0153 -1.38
114.9945 C5H4ClO+ 3 114.9945 -0.15
115.0543 C9H7+ 1 115.0542 0.65
116.0622 C9H8+ 1 116.0621 1.6
117.0699 C9H9+ 2 117.0699 0.38
121.0395 C6H5N2O+ 2 121.0396 -1.02
124.0075 C7H5Cl+ 1 124.0074 0.26
125.0152 C7H6Cl+ 2 125.0153 -0.45
126.0464 C10H6+ 2 126.0464 0.38
126.9947 C6H4ClO+ 3 126.9945 1.06
128.0024 C6H5ClO+ 3 128.0023 0.78
128.0621 C10H8+ 2 128.0621 0.42
129.0102 C6H6ClO+ 4 129.0102 0.09
129.0698 C10H9+ 2 129.0699 -0.27
134.9577 C2ClN2O3+ 1 134.9592 -11.26
139.0058 C6H4ClN2+ 3 139.0058 0.36
140.0027 C4H8Cl2N+ 3 140.0028 -0.79
141.0102 C7H6ClO+ 4 141.0102 0.09
145.0647 C10H9O+ 5 145.0648 -0.31
149.0154 C9H6Cl+ 2 149.0153 0.67
151.0539 C12H7+ 3 151.0542 -2.48
152.0621 C12H8+ 3 152.0621 0.47
153.0699 C12H9+ 3 153.0699 0.09
154.9895 C7H4ClO2+ 3 154.9894 0.38
155.0603 C10H7N2+ 5 155.0604 -0.32
155.9974 C7H5ClO2+ 5 155.9973 0.7
158.9767 C7H5Cl2+ 2 158.9763 2.88
162.0231 C10H7Cl+ 3 162.0231 0.39
165.0701 C13H9+ 3 165.0699 1.51
168.0569 C12H8O+ 5 168.057 -0.32
169.0648 C12H9O+ 5 169.0648 0.24
169.9766 C7H3ClO3+ 3 169.9765 0.58
173.0153 C11H6Cl+ 3 173.0153 0.37
174.0232 C11H7Cl+ 3 174.0231 0.47
175.0309 C11H8Cl+ 3 175.0309 -0.04
179.0604 C12H7N2+ 5 179.0604 0.36
180.0568 C13H8O+ 5 180.057 -0.8
181.0648 C13H9O+ 5 181.0648 0.15
182.9764 C9H5Cl2+ 2 182.9763 0.53
186.0232 C12H7Cl+ 3 186.0231 0.71
187.0309 C12H8Cl+ 3 187.0309 0.15
188.0388 C12H9Cl+ 3 188.0387 0.34
191.0853 C15H11+ 2 191.0855 -1.08
199.0309 C13H8Cl+ 3 199.0309 0.17
202.0181 C12H7ClO+ 5 202.018 0.36
208.992 C11H7Cl2+ 2 208.9919 0.51
215.0258 C13H8ClO+ 5 215.0258 -0.04
223.0076 C12H9Cl2+ 3 223.0076 0.09
227.0259 C14H8ClO+ 5 227.0258 0.27
236.9865 C12H7Cl2O+ 3 236.9868 -1.53
251.0026 C13H9Cl2O+ 4 251.0025 0.5
261.9949 C14H8Cl2O+ 4 261.9947 0.82
264.9817 C13H7Cl2O2+ 4 264.9818 -0.2
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
50.0152 9472.2 7
51.023 9703.6 7
53.0022 86932.2 68
53.0387 13761.8 10
55.0178 15843.5 12
60.9839 5004.1 3
65.0386 27485.3 21
70.04 33526 26
72.0807 4935.4 3
72.9839 10232 8
74.0151 88587.8 69
75.0229 968036.9 762
77.0386 23483.3 18
79.0178 28821.9 22
80.0256 6268.4 4
84.0557 4622.6 3
84.9839 47051 37
86.9997 236343.1 186
88.9788 21192.1 16
89.0386 38152.6 30
93.0335 32112.9 25
94.0414 20773.9 16
95.0492 47434.7 37
98.0364 4798.4 3
98.9997 34667.7 27
103.0541 6452.1 5
105.0336 7226.4 5
105.0447 18235.8 14
110.9996 286226.6 225
111.0441 73484 57
113.0151 12788.8 10
114.9945 20508.1 16
115.0543 25110.5 19
116.0622 9945.4 7
117.0699 10774.8 8
121.0395 15057.1 11
124.0075 8108.7 6
125.0152 10714.9 8
126.0464 5870.7 4
126.9947 2835.6 2
128.0024 23029.3 18
128.0621 63515.1 50
129.0102 758024.1 597
129.0698 75900 59
134.9577 3498.5 2
139.0058 1221798.1 962
140.0027 7368.8 5
141.0102 916477.3 722
145.0647 8769 6
149.0154 65945.3 51
151.0539 14758.3 11
152.0621 1267583.2 999
153.0699 1163250.1 916
154.9895 25778.3 20
155.0603 8820.6 6
155.9974 5545.6 4
158.9767 4411.7 3
162.0231 52464.9 41
165.0701 5385 4
168.0569 4931.3 3
169.0648 83265.7 65
169.9766 10223.8 8
173.0153 96067.3 75
174.0232 29659.2 23
175.0309 3549 2
179.0604 33077.6 26
180.0568 10266.2 8
181.0648 416303.2 328
182.9764 56927.1 44
186.0232 14743.1 11
187.0309 94404.7 74
188.0388 1009231.7 795
191.0853 4301.4 3
199.0309 4042.5 3
202.0181 216803.9 170
208.992 73553.4 57
215.0258 160135.9 126
223.0076 104415.8 82
227.0259 8340.7 6
236.9865 9030.3 7
251.0026 58216.8 45
261.9949 3577.7 2
264.9817 46297.9 36
//
